[QE-users] users Digest, Vol 163, Issue 5
Mayuri Bora
mayu219 at tezu.ernet.in
Fri Feb 5 15:54:32 CET 2021
Dear all,
I have been trying the calculation metal oxide system where scf have been
converged but while calculating the nscf calculation i am getting error as
follows-
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine tetrahedra (366):
cannot remap grid on k-point list
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
However, the input is as follows-
&CONTROL
calculation='nscf',
outdir='/global/home/pritam/mayuri/MNO/new',
prefix='MnO',
pseudo_dir='/global/home/pritam/mayuri/MNO/new',
verbosity='high',
tstress=.true.,
tprnfor=.true.,
/
&SYSTEM
ibrav=14,
celldm(1)=11.9917635700d0, celldm(2)=1.0000000000d0,
celldm(3)=1.0000000000d0,
celldm(4)=-0.5719136861d0, celldm(5)=-0.5719136861d0,
celldm(6)=0.1438273409d0,
nat=7,
ntyp=2,
nspin=1,
ecutwfc=30,
ecutrho=120,
input_dft='PBE',
occupations='tetrahedra',
smearing='gaussian',
starting_magnetization(1)=0.16,
degauss=0.005d0,
/
&ELECTRONS
diagonalization= 'david',
electron_maxstep= 200,
conv_thr=1d-06,
mixing_beta=0.7d0,
/
ATOMIC_SPECIES
Mn 54.938000d0 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF
&CONTROL
calculation='nscf',
outdir='/global/home/pritam/mayuri/MNO/new',
prefix='MnO',
pseudo_dir='/global/home/pritam/mayuri/MNO/new',
verbosity='high',
tstress=.true.,
tprnfor=.true.,
/
&SYSTEM
ibrav=14,
celldm(1)=11.9917635700d0, celldm(2)=1.0000000000d0,
celldm(3)=1.0000000000d0,
celldm(4)=-0.5719136861d0, celldm(5)=-0.5719136861d0,
celldm(6)=0.1438273409d0,
nat=7,
ntyp=2,
nspin=1,
ecutwfc=30,
ecutrho=120,
input_dft='PBE',
occupations='tetrahedra',
smearing='gaussian',
starting_magnetization(1)=0.16,
degauss=0.005d0,
/
&ELECTRONS
diagonalization= 'david',
electron_maxstep= 200,
conv_thr=1d-06,
mixing_beta=0.7d0,
/
ATOMIC_SPECIES
Mn 54.938000d0 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Mn 0.2615056310d0 0.7591129683d0 0.5458583547d0
Mn 0.5729298910d0 0.4364554765d0 0.0011162978d0
Mn 0.8659373932d0 0.6702645038d0 0.7259815947d0
O 0.6299195554d0 0.8901722878d0 0.7607555811d0
O 0.0627574912d0 0.4004316641d0 0.1974996665d0
O 0.6173271969d0 0.3686682914d0 0.2785206979d0
O 0.1558038413d0 0.8323428081d0 0.7989998074d0
K_POINTS {automatic}
27 27 1 0 0 0
regards
Mayuri
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> Today's Topics:
>
> 1. Iteration, nstep and multiple convergence
> (Hemant Verma (M19PH015))
> 2. Re: Relax calculation of strontium hexaferrite using QE
> (ABDELHAMID AIT M\'HID)
> 3. Re: Iteration, nstep and multiple convergence (Lorenzo Paulatto)
> 4. Re: Relax calculation of strontium hexaferrite using QE
> (Paolo Giannozzi)
> 5. Re: Relax calculation of strontium hexaferrite using QE
> (Lorenzo Paulatto)
> 6. Re: Relax calculation of strontium hexaferrite using QE
> (Dr. SUNIL KUMAR)
> 7. Re: Iteration, nstep and multiple convergence
> (Hemant Verma (M19PH015))
> 8. Re: Iteration, nstep and multiple convergence (Lorenzo Paulatto)
> 9. Converging SCF for adsorbed molecules with EXX (Guido Fratesi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 4 Feb 2021 19:49:35 +0530
> From: "Hemant Verma (M19PH015)" <verma.12 at iitj.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Iteration, nstep and multiple convergence
> Message-ID:
> <CAJoHbNf38q=uJ-RV=E_fJuLdEfAGnwz2Y6RHZjyUM0pzZCvbCA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Developers and users
>
> I have a query regarding the iteration to achieve convergence and the
> option "nstep" in any calculation using QE. Are they same or different
> in their role?
> If they are different, please elaborate.
> In 'vc-relax' calculation we observe, from the output file, that the code
> runs several iterations and achieves convergence. However, it again starts
> iterations and achieves the convergence again. I am unable to understand
> why it keeps on achieving the convergence multiple times.
> Thank you in advance.
>
> Regards
> Hemant Verma
> IIT Jodhpur
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> ------------------------------
>
> Message: 2
> Date: Thu, 4 Feb 2021 15:55:42 +0100
> From: "ABDELHAMID AIT M\\'HID" <a.aitmhid at edu.umi.ac.ma>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> using QE
> Message-ID:
> <CAC1VTbRgqT9beX1JSrsSmeXyciSO=7HOLhdMK5cTLxyXaZG35g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear SUNIL,
> convergence issues are often related to the BAD CHOICE of ecutcfc and/Or
> K_POINTS. I suggest you increase ecutwfc it seems too small and for
> ecutrho
> let it be around ecutwfc* 8~12 since you use ultrasoft pseudopotential.
> Also, increase K-POINTS try 4*4*3. another remarque is that since ibrav=4,
> a and c seems to be bad description of cell parameters try to use
> celldm(1)
> (in bohr) and celldm(3) instead (read pw.x input description)
> I hope this solves the problem
> best wishes.
> Abdelhamid
>
>
>
> Le mar. 2 f?vr. 2021 ? 10:55, Dr. SUNIL KUMAR <suniliitd14 at gmail.com> a
> ?crit :
>
>> Dear Developers and users of QE.
>> I am struggling to optimize the structure of strontium hexaferrite durin
>> relax calculation of DFT using QE as given in the following script and
>> attached snapshot. It is taking too much time and send some unexpected
>> error as
>>
>> convergence NOT achieved after 100 iterations: stoppingv
>> or
>> convergence NOT achieved after 200 iterations: stopping
>>
>> Can anyone suggest me any modification in the following script.
>> I will be too much grateful.
>> Thanks
>> With regards
>> SUNIL
>>
>> &CONTROL
>> calculation = "relax"
>> prefix = "espresso"
>> tprnfor = .TRUE.
>> tstress = .TRUE.
>> wf_collect = .TRUE.
>> verbosity = 'high'
>> disk_io = 'high'
>> forc_conv_thr = 1.00000e-03
>> nstep = 200
>> pseudo_dir = "/home/pseudopot"
>> outdir = "./outdir"
>> wfcdir = "./wfcdir"
>> /
>>
>> &SYSTEM
>> a = 5.99774e+00
>> c = 2.33482e+01
>> degauss = 1.00000e-02
>> ecutrho = 250
>> ecutwfc = 25
>> ibrav = 4
>> nat = 64
>> nspin = 2
>> ntyp = 3
>> occupations = "smearing"
>> smearing = "gaussian"
>> starting_magnetization(1) = 0.00000e+00
>> starting_magnetization(2) = 0.2
>> starting_magnetization(3) = 0.00000e+00
>> lda_plus_u = .true.
>> lda_plus_u_kind = 0
>> Hubbard_U(2) = 4
>> Hubbard_J(1,1) = 0
>> Hubbard_J(2,2) = 1
>>
>> /
>>
>> &ELECTRONS
>> conv_thr = 1.00000e-06
>> electron_maxstep = 500
>> mixing_beta = 4.00000e-01
>> startingpot = "atomic"
>> startingwfc = "atomic+random"
>>
>> /
>>
>> &IONS
>> ion_dynamics = "bfgs"
>> /
>>
>> &CELL
>> /
>>
>>
>> K_POINTS {automatic}
>> 3 3 1 0 0 0
>>
>> ATOMIC_SPECIES
>> Sr 87.62000 Sr.pbe-nsp-van.UPF
>> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
>> O 15.99940 O.pbe-rrkjus.UPF
>>
>> ATOMIC_POSITIONS {angstrom}
>> Sr -0.000000 3.462796 17.511161
>> Sr 2.998869 1.731398 5.837054
>> Fe 0.000000 0.000000 0.000000
>> Fe 0.000000 0.000000 11.674107
>> Fe 0.000000 0.000000 17.511161
>> Fe 0.000000 0.000000 5.837054
>> Fe 2.998869 1.731398 22.706489
>> Fe -0.000000 3.462796 0.641726
>> Fe -0.000000 3.462796 11.032382
>> Fe 2.998869 1.731398 12.315833
>> Fe 2.998869 1.731398 18.887702
>> Fe -0.000000 3.462796 4.460513
>> Fe -0.000000 3.462796 7.213594
>> Fe 2.998869 1.731398 16.134621
>> Fe 2.998869 3.447345 2.560692
>> Fe 1.512816 0.873424 2.560692
>> Fe 4.484923 0.873424 2.560692
>> Fe 0.000000 1.746849 20.787523
>> Fe 1.486054 4.320769 20.787523
>> Fe -1.486054 4.320769 20.787523
>> Fe 0.000000 1.746849 14.234800
>> Fe 1.486054 4.320769 14.234800
>> Fe -1.486054 4.320769 14.234800
>> Fe 2.998869 3.447345 9.113415
>> Fe 1.512816 0.873424 9.113415
>> Fe 4.484923 0.873424 9.113415
>> O 0.000000 0.000000 19.782055
>> O 0.000000 0.000000 3.566160
>> O 0.000000 0.000000 8.107948
>> O 0.000000 0.000000 15.240267
>> O 2.998869 1.731398 1.300869
>> O -0.000000 3.462796 22.047346
>> O -0.000000 3.462796 12.974977
>> O 2.998869 1.731398 10.373238
>> O 2.998869 3.294521 17.511161
>> O 1.645165 0.949836 17.511161
>> O 4.352574 0.949836 17.511161
>> O 0.000000 1.899672 5.837054
>> O 1.353705 4.244357 5.837054
>> O -1.353705 4.244357 5.837054
>> O 2.998869 3.580534 22.111857
>> O 1.397470 0.806830 22.111857
>> O 4.600268 0.806830 22.111857
>> O 0.000000 1.613659 1.236358
>> O 1.601399 4.387364 1.236358
>> O -1.601399 4.387364 1.236358
>> O 0.000000 1.613659 10.437749
>> O 1.601399 4.387364 10.437749
>> O -1.601399 4.387364 10.437749
>> O 2.998869 3.580534 12.910466
>> O 1.397470 0.806830 12.910466
>> O 4.600268 0.806830 12.910466
>> O 0.000000 5.134086 19.813669
>> O -1.447380 2.627150 19.813669
>> O 1.447380 2.627150 19.813669
>> O 2.998869 0.060107 3.534546
>> O 4.446249 2.567043 3.534546
>> O 1.551489 2.567043 3.534546
>> O 2.998869 0.060107 8.139561
>> O 4.446249 2.567043 8.139561
>> O 1.551489 2.567043 8.139561
>> O 0.000000 5.134086 15.208654
>> O -1.447380 2.627150 15.208654
>> O 1.447380 2.627150 15.208654
>>
>>
>> Dr. Sunil Kumar
>> Ph.D (Chemical Engg. IIT Delhi)
>> M.Tech (Chemical Engg. IIT Delhi)
>> B.Tech (Chemical Engg. IET-CSJMU Kanpur)
>> Scientist-C and Assistant Professor
>> CSIR-National Metallurgical Laboratory Jamshedpur-831007
>> http://www.nmlindia.org/
>> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 3
> Date: Thu, 4 Feb 2021 16:01:18 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Iteration, nstep and multiple convergence
> Message-ID: <BB1C6931-95FB-4051-8E75-6A63400DD4D3 at getmailspring.com>
> Content-Type: text/plain; charset="utf-8"
>
> Are you asking , why, after printing
> A final scf calculation at the relaxed structure.
> The G-vectors are recalculated for the final unit cell
> Results may differ from those at the preceding step.
> the code proceeds to do a final scf of the relaxed structure,
> recalculating the G-vectors for the final unit cell? It is because the
> results may differ from those at the preceding step.
>
> regards
> --
> Lorenzo Paulatto - Paris
> On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015) <verma.12 at iitj.ac.in>
> wrote:
>> Dear Developers and users
>>
>> I have a query regarding the iteration to achieve convergence and the
>> option "nstep" in any calculation using QE. Are they same or different
>> in their role?
>> If they are different, please elaborate.
>> In 'vc-relax' calculation we observe, from the output file, that the
>> code runs several iterations and achieves convergence. However, it again
>> starts iterations and achieves the convergence again. I am unable to
>> understand why it keeps on achieving the convergence multiple times.
>> Thank you in advance.
>>
>> Regards
>> Hemant Verma
>> IIT Jodhpur
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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> ------------------------------
>
> Message: 4
> Date: Thu, 4 Feb 2021 16:01:23 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> using QE
> Message-ID:
> <CAPMgbCtrwNwauPcdu3An_f38VoqRUY08kyAKCHr3_a_XgSSanQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Thu, Feb 4, 2021 at 3:56 PM ABDELHAMID AIT M\'HID <
> a.aitmhid at edu.umi.ac.ma> wrote:
>
>
>> since ibrav=4, a and c seems to be bad description of cell parameters
>> try
>> to use celldm(1) (in bohr) and celldm(3) instead (read pw.x input
>> description)
>>
>
> using a and c is 100% equivalent to using celldm(1) and celldm(3), as long
> as their values are correctly set in the correct units
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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> ------------------------------
>
> Message: 5
> Date: Thu, 4 Feb 2021 16:34:16 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> using QE
> Message-ID: <D6C4DD37-4274-4EE5-8BCF-32CAD7339162 at getmailspring.com>
> Content-Type: text/plain; charset="utf-8"
>
> Converging the self-consistent field with DFT+U can be difficult. To
> start, reduce mixing_beta (see manual), and also remove disk_io='high'
> unless you have a reason to use it. Also, your values of the U parameters
> seem to be arbitrary, if they are absurd it is very likely that SCF will
> never converge, try to relax without the +U to begin, then find a first
> approximation of U (by first principles or fitting some physical
> parameter) and relax again
>
> --
> Lorenzo Paulatto - Paris
> On Feb 2 2021, at 10:54 am, Dr. SUNIL KUMAR <suniliitd14 at gmail.com> wrote:
>> Dear Developers and users of QE.
>> I am struggling to optimize the structure of strontium hexaferrite durin
>> relax calculation of DFT using QE as given in the following script and
>> attached snapshot. It is taking too much time and send some unexpected
>> error as
>>
>> convergence NOT achieved after 100 iterations: stoppingv
>> or
>> convergence NOT achieved after 200 iterations: stopping
>>
>>
>> Can anyone suggest me any modification in the following script.
>> I will be too much grateful.
>> Thanks
>> With regards
>> SUNIL
>>
>> &CONTROL
>> calculation = "relax"
>> prefix = "espresso"
>> tprnfor = .TRUE.
>> tstress = .TRUE.
>> wf_collect = .TRUE.
>> verbosity = 'high'
>> disk_io = 'high'
>> forc_conv_thr = 1.00000e-03
>> nstep = 200
>> pseudo_dir = "/home/pseudopot"
>> outdir = "./outdir"
>> wfcdir = "./wfcdir"
>> /
>>
>> &SYSTEM
>> a = 5.99774e+00
>> c = 2.33482e+01
>> degauss = 1.00000e-02
>> ecutrho = 250
>> ecutwfc = 25
>> ibrav = 4
>> nat = 64
>> nspin = 2
>> ntyp = 3
>> occupations = "smearing"
>> smearing = "gaussian"
>> starting_magnetization(1) = 0.00000e+00
>> starting_magnetization(2) = 0.2
>> starting_magnetization(3) = 0.00000e+00
>> lda_plus_u = .true.
>> lda_plus_u_kind = 0
>> Hubbard_U(2) = 4
>> Hubbard_J(1,1) = 0
>> Hubbard_J(2,2) = 1
>>
>> /
>> &ELECTRONS
>> conv_thr = 1.00000e-06
>> electron_maxstep = 500
>> mixing_beta = 4.00000e-01
>> startingpot = "atomic"
>> startingwfc = "atomic+random"
>>
>> /
>> &IONS
>> ion_dynamics = "bfgs"
>> /
>>
>> &CELL
>> /
>>
>>
>> K_POINTS {automatic}
>> 3 3 1 0 0 0
>>
>> ATOMIC_SPECIES
>> Sr 87.62000 Sr.pbe-nsp-van.UPF
>> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
>> O 15.99940 O.pbe-rrkjus.UPF
>>
>> ATOMIC_POSITIONS {angstrom}
>> Sr -0.000000 3.462796 17.511161
>> Sr 2.998869 1.731398 5.837054
>> Fe 0.000000 0.000000 0.000000
>> Fe 0.000000 0.000000 11.674107
>> Fe 0.000000 0.000000 17.511161
>> Fe 0.000000 0.000000 5.837054
>> Fe 2.998869 1.731398 22.706489
>> Fe -0.000000 3.462796 0.641726
>> Fe -0.000000 3.462796 11.032382
>> Fe 2.998869 1.731398 12.315833
>> Fe 2.998869 1.731398 18.887702
>> Fe -0.000000 3.462796 4.460513
>> Fe -0.000000 3.462796 7.213594
>> Fe 2.998869 1.731398 16.134621
>> Fe 2.998869 3.447345 2.560692
>> Fe 1.512816 0.873424 2.560692
>> Fe 4.484923 0.873424 2.560692
>> Fe 0.000000 1.746849 20.787523
>> Fe 1.486054 4.320769 20.787523
>> Fe -1.486054 4.320769 20.787523
>> Fe 0.000000 1.746849 14.234800
>> Fe 1.486054 4.320769 14.234800
>> Fe -1.486054 4.320769 14.234800
>> Fe 2.998869 3.447345 9.113415
>> Fe 1.512816 0.873424 9.113415
>> Fe 4.484923 0.873424 9.113415
>> O 0.000000 0.000000 19.782055
>> O 0.000000 0.000000 3.566160
>> O 0.000000 0.000000 8.107948
>> O 0.000000 0.000000 15.240267
>> O 2.998869 1.731398 1.300869
>> O -0.000000 3.462796 22.047346
>> O -0.000000 3.462796 12.974977
>> O 2.998869 1.731398 10.373238
>> O 2.998869 3.294521 17.511161
>> O 1.645165 0.949836 17.511161
>> O 4.352574 0.949836 17.511161
>> O 0.000000 1.899672 5.837054
>> O 1.353705 4.244357 5.837054
>> O -1.353705 4.244357 5.837054
>> O 2.998869 3.580534 22.111857
>> O 1.397470 0.806830 22.111857
>> O 4.600268 0.806830 22.111857
>> O 0.000000 1.613659 1.236358
>> O 1.601399 4.387364 1.236358
>> O -1.601399 4.387364 1.236358
>> O 0.000000 1.613659 10.437749
>> O 1.601399 4.387364 10.437749
>> O -1.601399 4.387364 10.437749
>> O 2.998869 3.580534 12.910466
>> O 1.397470 0.806830 12.910466
>> O 4.600268 0.806830 12.910466
>> O 0.000000 5.134086 19.813669
>> O -1.447380 2.627150 19.813669
>> O 1.447380 2.627150 19.813669
>> O 2.998869 0.060107 3.534546
>> O 4.446249 2.567043 3.534546
>> O 1.551489 2.567043 3.534546
>> O 2.998869 0.060107 8.139561
>> O 4.446249 2.567043 8.139561
>> O 1.551489 2.567043 8.139561
>> O 0.000000 5.134086 15.208654
>> O -1.447380 2.627150 15.208654
>> O 1.447380 2.627150 15.208654
>>
>>
>> Dr. Sunil Kumar
>> Ph.D (Chemical Engg. IIT Delhi)
>> M.Tech (Chemical Engg. IIT Delhi)
>>
>> B.Tech (Chemical Engg. IET-CSJMU Kanpur)
>> Scientist-C and Assistant Professor
>> CSIR-National Metallurgical Laboratory Jamshedpur-831007
>> http://www.nmlindia.org/
>>
>> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
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>
> Message: 6
> Date: Thu, 4 Feb 2021 21:08:39 +0530
> From: "Dr. SUNIL KUMAR" <suniliitd14 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Relax calculation of strontium hexaferrite
> using QE
> Message-ID:
> <CADe9O7+4XugcwhX=QQwEqQ2EZGckJSHZfQ0BS_WktL_W-QOsiA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thankyou for your suggestions..
> i am too much grateful to you all
>
> Dr. Sunil Kumar
> Ph.D (Chemical Engg. IIT Delhi)
> M.Tech (Chemical Engg. IIT Delhi)
> B.Tech (Chemical Engg. IET-CSJMU Kanpur)
> Scientist-C and Assistant Professor
> CSIR-National Metallurgical Laboratory Jamshedpur-831007
> http://www.nmlindia.org/
> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
>
>
>
> On Thu, Feb 4, 2021 at 9:04 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
>> Converging the self-consistent field with DFT+U can be difficult. To
>> start, reduce mixing_beta (see manual), and also remove disk_io='high'
>> unless you have a reason to use it. Also, your values of the U
>> parameters
>> seem to be arbitrary, if they are absurd it is very likely that SCF will
>> never converge, try to relax without the +U to begin, then find a first
>> approximation of U (by first principles or fitting some physical
>> parameter)
>> and relax again
>>
>> --
>> Lorenzo Paulatto - Paris
>> On Feb 2 2021, at 10:54 am, Dr. SUNIL KUMAR <suniliitd14 at gmail.com>
>> wrote:
>>
>> Dear Developers and users of QE.
>> I am struggling to optimize the structure of strontium hexaferrite durin
>> relax calculation of DFT using QE as given in the following script and
>> attached snapshot. It is taking too much time and send some unexpected
>> error as
>>
>> convergence NOT achieved after 100 iterations: stoppingv
>> or
>> convergence NOT achieved after 200 iterations: stopping
>>
>> Can anyone suggest me any modification in the following script.
>> I will be too much grateful.
>> Thanks
>> With regards
>> SUNIL
>>
>> &CONTROL
>> calculation = "relax"
>> prefix = "espresso"
>> tprnfor = .TRUE.
>> tstress = .TRUE.
>> wf_collect = .TRUE.
>> verbosity = 'high'
>> disk_io = 'high'
>> forc_conv_thr = 1.00000e-03
>> nstep = 200
>> pseudo_dir = "/home/pseudopot"
>> outdir = "./outdir"
>> wfcdir = "./wfcdir"
>> /
>>
>> &SYSTEM
>> a = 5.99774e+00
>> c = 2.33482e+01
>> degauss = 1.00000e-02
>> ecutrho = 250
>> ecutwfc = 25
>> ibrav = 4
>> nat = 64
>> nspin = 2
>> ntyp = 3
>> occupations = "smearing"
>> smearing = "gaussian"
>> starting_magnetization(1) = 0.00000e+00
>> starting_magnetization(2) = 0.2
>> starting_magnetization(3) = 0.00000e+00
>> lda_plus_u = .true.
>> lda_plus_u_kind = 0
>> Hubbard_U(2) = 4
>> Hubbard_J(1,1) = 0
>> Hubbard_J(2,2) = 1
>>
>> /
>>
>> &ELECTRONS
>> conv_thr = 1.00000e-06
>> electron_maxstep = 500
>> mixing_beta = 4.00000e-01
>> startingpot = "atomic"
>> startingwfc = "atomic+random"
>>
>> /
>>
>> &IONS
>> ion_dynamics = "bfgs"
>> /
>>
>> &CELL
>> /
>>
>>
>> K_POINTS {automatic}
>> 3 3 1 0 0 0
>>
>> ATOMIC_SPECIES
>> Sr 87.62000 Sr.pbe-nsp-van.UPF
>> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
>> O 15.99940 O.pbe-rrkjus.UPF
>>
>> ATOMIC_POSITIONS {angstrom}
>> Sr -0.000000 3.462796 17.511161
>> Sr 2.998869 1.731398 5.837054
>> Fe 0.000000 0.000000 0.000000
>> Fe 0.000000 0.000000 11.674107
>> Fe 0.000000 0.000000 17.511161
>> Fe 0.000000 0.000000 5.837054
>> Fe 2.998869 1.731398 22.706489
>> Fe -0.000000 3.462796 0.641726
>> Fe -0.000000 3.462796 11.032382
>> Fe 2.998869 1.731398 12.315833
>> Fe 2.998869 1.731398 18.887702
>> Fe -0.000000 3.462796 4.460513
>> Fe -0.000000 3.462796 7.213594
>> Fe 2.998869 1.731398 16.134621
>> Fe 2.998869 3.447345 2.560692
>> Fe 1.512816 0.873424 2.560692
>> Fe 4.484923 0.873424 2.560692
>> Fe 0.000000 1.746849 20.787523
>> Fe 1.486054 4.320769 20.787523
>> Fe -1.486054 4.320769 20.787523
>> Fe 0.000000 1.746849 14.234800
>> Fe 1.486054 4.320769 14.234800
>> Fe -1.486054 4.320769 14.234800
>> Fe 2.998869 3.447345 9.113415
>> Fe 1.512816 0.873424 9.113415
>> Fe 4.484923 0.873424 9.113415
>> O 0.000000 0.000000 19.782055
>> O 0.000000 0.000000 3.566160
>> O 0.000000 0.000000 8.107948
>> O 0.000000 0.000000 15.240267
>> O 2.998869 1.731398 1.300869
>> O -0.000000 3.462796 22.047346
>> O -0.000000 3.462796 12.974977
>> O 2.998869 1.731398 10.373238
>> O 2.998869 3.294521 17.511161
>> O 1.645165 0.949836 17.511161
>> O 4.352574 0.949836 17.511161
>> O 0.000000 1.899672 5.837054
>> O 1.353705 4.244357 5.837054
>> O -1.353705 4.244357 5.837054
>> O 2.998869 3.580534 22.111857
>> O 1.397470 0.806830 22.111857
>> O 4.600268 0.806830 22.111857
>> O 0.000000 1.613659 1.236358
>> O 1.601399 4.387364 1.236358
>> O -1.601399 4.387364 1.236358
>> O 0.000000 1.613659 10.437749
>> O 1.601399 4.387364 10.437749
>> O -1.601399 4.387364 10.437749
>> O 2.998869 3.580534 12.910466
>> O 1.397470 0.806830 12.910466
>> O 4.600268 0.806830 12.910466
>> O 0.000000 5.134086 19.813669
>> O -1.447380 2.627150 19.813669
>> O 1.447380 2.627150 19.813669
>> O 2.998869 0.060107 3.534546
>> O 4.446249 2.567043 3.534546
>> O 1.551489 2.567043 3.534546
>> O 2.998869 0.060107 8.139561
>> O 4.446249 2.567043 8.139561
>> O 1.551489 2.567043 8.139561
>> O 0.000000 5.134086 15.208654
>> O -1.447380 2.627150 15.208654
>> O 1.447380 2.627150 15.208654
>>
>>
>> Dr. Sunil Kumar
>> Ph.D (Chemical Engg. IIT Delhi)
>> M.Tech (Chemical Engg. IIT Delhi)
>> B.Tech (Chemical Engg. IET-CSJMU Kanpur)
>> Scientist-C and Assistant Professor
>> CSIR-National Metallurgical Laboratory Jamshedpur-831007
>> http://www.nmlindia.org/
>> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 7
> Date: Thu, 4 Feb 2021 22:06:44 +0530
> From: "Hemant Verma (M19PH015)" <verma.12 at iitj.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Iteration, nstep and multiple convergence
> Message-ID:
> <CAJoHbNeaSQmhnhpa0Sefb9qNwEE41fR0gCWJsX+Oe89P+AUmmA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Dr. Paulatto,
>
> Thank you for your prompt response. Can you suggest any reference material
> to read in detail regarding this?
>
> Regards
> Hemant
>
> On Thu, Feb 4, 2021 at 8:31 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
>> Are you asking , why, after printing
>> A final scf calculation at the relaxed structure.
>> The G-vectors are recalculated for the final unit cell
>> Results may differ from those at the preceding step.
>> the code proceeds to do a final scf of the relaxed structure,
>> recalculating the G-vectors for the final unit cell? It is because the
>> results may differ from those at the preceding step.
>>
>> regards
>> --
>> Lorenzo Paulatto - Paris
>> On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015) <verma.12 at iitj.ac.in>
>> wrote:
>>
>> Dear Developers and users
>>
>> I have a query regarding the iteration to achieve convergence and the
>> option "nstep" in any calculation using QE. Are they same or different
>> in their role?
>> If they are different, please elaborate.
>> In 'vc-relax' calculation we observe, from the output file, that the
>> code
>> runs several iterations and achieves convergence. However, it again
>> starts
>> iterations and achieves the convergence again. I am unable to understand
>> why it keeps on achieving the convergence multiple times.
>> Thank you in advance.
>>
>> Regards
>> Hemant Verma
>> IIT Jodhpur
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 8
> Date: Thu, 4 Feb 2021 19:58:52 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Iteration, nstep and multiple convergence
> Message-ID: <2D86ED9B-17E5-4437-BDD5-2F546859606B at getmailspring.com>
> Content-Type: text/plain; charset="utf-8"
>
> It is more or less explained here:
> https://www.quantum-espresso.org/resources/faq/self-consistency#6.11
>
> --
> Lorenzo Paulatto - Paris
> On Feb 4 2021, at 5:36 pm, Hemant Verma (M19PH015) <verma.12 at iitj.ac.in>
> wrote:
>> Dear Dr. Paulatto,
>>
>> Thank you for your prompt response. Can you suggest any reference
>> material to read in detail regarding this?
>>
>> Regards
>> Hemant
>>
>>
>>
>> On Thu, Feb 4, 2021 at 8:31 PM Lorenzo Paulatto <paulatz at gmail.com
>> (mailto:paulatz at gmail.com)> wrote:
>> > Are you asking , why, after printing
>> > A final scf calculation at the relaxed structure.
>> > The G-vectors are recalculated for the final unit cell
>> > Results may differ from those at the preceding step.
>> > the code proceeds to do a final scf of the relaxed structure,
>> recalculating the G-vectors for the final unit cell? It is because the
>> results may differ from those at the preceding step.
>> >
>> > regards
>> > --
>> > Lorenzo Paulatto - Paris
>> >
>> > On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015)
>> <verma.12 at iitj.ac.in (mailto:verma.12 at iitj.ac.in)> wrote:
>> > > Dear Developers and users
>> > >
>> > > I have a query regarding the iteration to achieve convergence and
>> the option "nstep" in any calculation using QE. Are they same or
>> different in their role?
>> > > If they are different, please elaborate.
>> > > In 'vc-relax' calculation we observe, from the output file, that the
>> code runs several iterations and achieves convergence. However, it
>> again starts iterations and achieves the convergence again. I am
>> unable to understand why it keeps on achieving the convergence
>> multiple times.
>> > > Thank you in advance.
>> > >
>> > > Regards
>> > > Hemant Verma
>> > > IIT Jodhpur
>> > >
>> > > _______________________________________________
>> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>> (http://www.max-centre.eu))
>> > > users mailing list users at lists.quantum-espresso.org
>> (mailto:users at lists.quantum-espresso.org)
>> > > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> > _______________________________________________
>> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>> (http://www.max-centre.eu))
>> > users mailing list users at lists.quantum-espresso.org
>> (mailto:users at lists.quantum-espresso.org)
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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> ------------------------------
>
> Message: 9
> Date: Fri, 05 Feb 2021 10:33:15 +0100
> From: Guido Fratesi <guido.fratesi at unimi.it>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Converging SCF for adsorbed molecules with EXX
> Message-ID: <5830de7f-07a7-279b-3cb0-d964664c8565 at unimi.it>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear all,
>
> I'm running a calculation for phthalocyanines on Al surface. On top of
> the standard PBE calculation (that exposed no difficulty), I would like
> to run a SCF with PBE0.
>
> For the molecule in the gas phase, the PBE0-SCF also went smoothly and I
> recover literature results for the energy levels.
>
> However, for the molecule adsorbed on 5 layers of Al(001), the SCF loop
> (phi-psi) is not converging. At least, "dexx" fluctuates around 0.002Ry
> for more than 10 iterations. In another run with 3 layers, no progress
> is made after 30 iterations, and sometimes (say 1/10) also the phi-scf
> loop is not converging after several iterations.
>
> I switched to NCPP for the EXX calculation and kept the "m-p" smearing
> as used for the surface, with nqx=1 for EXX. Part of the input is below,
> full I/O can be retrieved at:
> https://drive.google.com/drive/folders/1yTYWGrfWFUTcSkl_pXYzbOVYT9dsrXim?usp=sharing
>
> To be noticed that the molecule (here, AlPh) may be spin-polarized (one
> electron in a pi orbital, in the gas phase) or not depending on the
> interaction with the substrate... Here I'm looking first to a
> spin-compensated case.
>
> Thank you for your help,
>
> Guido
>
>
> &CONTROL
> ? calculation = 'scf' ...
> /
> &SYSTEM
> ? ibrav = 6
> ? a=14.2751509299088549285
> ? c=22.0
> ? nat = 182
> ? ntyp = 4
> ? ecutwfc = 70
> ? ecutrho = 280
> ? occupations = "smearing",
> ? smearing??? = "m-p",
> ? degauss???? = 0.02D0,
> ? vdw_corr='grimme-d3'
> ? input_dft='PBE0'
> ? nqx1=1, ? nqx2=1, ? nqx3=1
> /
> &ELECTRONS
> ? conv_thr??? = 1.0d-7
> ??? mixing_mode = "local-TF"
> ??? mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> C 12.0 C.0.0.UPF
> H? 1.0 H.nc2.UPF
> N 14.0 N.nc2.0.0.UPF
> Al 26? Al.vbc.UPF
> ATOMIC_POSITIONS {angstrom}
>
>
> --
> Guido Fratesi
>
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
>
>
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
> End of users Digest, Vol 163, Issue 5
> *************************************
>
Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/
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